3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide

C18H34F3N5O2S — CID 109395734

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 109395734) has the molecular formula C18H34F3N5O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
• PubChem CID: 109395734
• Molecular Formula: C18H34F3N5O2S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.24
• IUPAC Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
• SMILES: CCN(CC1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1)CC(F)(F)F
• InChI: InChI=1S/C18H34F3N5O2S/c1-4-24(14-18(19,20)21)12-16-5-8-25(13-16)17(22-2)23-11-15-6-9-26(10-7-15)29(3,27)28/h15-16H,4-14H2,1-3H3,(H,22,23)
• InChIKey: KVJPRDNWXRSSTH-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?

The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 109395734) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN(CC1CCN(/C(=N\C)NCC2CCN(S(C)(=O)=O)CC2)C1)CC(F)(F)F.

What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?

The InChIKey is KVJPRDNWXRSSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2S/c1-4-24(14-18(19,20)21)12-16-5-8-25(13-16)17(22-2)23-11-15-6-9-26(10-7-15)29(3,27)28/h15-16H,4-14H2,1-3H3,(H,22,23).

What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide?

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 441.56 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 109395734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).